タイトル | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 62, Page 3741-3752, Year 2019 |
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掲載日 | 2018年12月4日 (構造データの登録日) |
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著者 | Wood, D.J. / Lopez-Fernandez, J.D. / Knight, L.E. / Al-Khawaldeh, I. / Gai, C. / Lin, S. / Martin, M.P. / Miller, D.C. / Cano, C. / Endicott, J.A. ...Wood, D.J. / Lopez-Fernandez, J.D. / Knight, L.E. / Al-Khawaldeh, I. / Gai, C. / Lin, S. / Martin, M.P. / Miller, D.C. / Cano, C. / Endicott, J.A. / Hardcastle, I.R. / Noble, M.E.M. / Waring, M.J. |
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リンク | J. Med. Chem. / PubMed:30860382 |
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手法 | X線回折 |
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解像度 | 0.98 - 1.73 Å |
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構造データ | PDB-6q3b: CDK2 in complex with FragLite2 手法: X-RAY DIFFRACTION / 解像度: 1.11 Å PDB-6q3c: CDK2 in complex with FragLite1 手法: X-RAY DIFFRACTION / 解像度: 1.29 Å PDB-6q3f: CDK2 in complex with FragLite2 手法: X-RAY DIFFRACTION / 解像度: 1.18 Å PDB-6q48: CDK2 in complex with FragLite7 手法: X-RAY DIFFRACTION / 解像度: 1.03 Å PDB-6q49: CDK2 in complex with FragLite6 手法: X-RAY DIFFRACTION / 解像度: 1 Å PDB-6q4a: CDK2 in complex with FragLite14 手法: X-RAY DIFFRACTION / 解像度: 1.13 Å PDB-6q4b: CDK2 in complex with FragLite13 手法: X-RAY DIFFRACTION / 解像度: 1.12 Å PDB-6q4c: CDK2 in complex with FragLite16 手法: X-RAY DIFFRACTION / 解像度: 1.73 Å PDB-6q4d: CDK2 in complex with FragLite31 手法: X-RAY DIFFRACTION / 解像度: 1.07 Å PDB-6q4e: CDK2 in complex with FragLite33 手法: X-RAY DIFFRACTION / 解像度: 1.06 Å PDB-6q4f: CDK2 in complex with FragLite32 手法: X-RAY DIFFRACTION / 解像度: 1.21 Å PDB-6q4g: CDK2 in complex with FragLite37 手法: X-RAY DIFFRACTION / 解像度: 0.98 Å PDB-6q4h: CDK2 in complex with FragLite36 手法: X-RAY DIFFRACTION / 解像度: 1 Å PDB-6q4i: CDK2 in complex with FragLite35 手法: X-RAY DIFFRACTION / 解像度: 1.11 Å PDB-6q4j: CDK2 in complex with FragLite34 手法: X-RAY DIFFRACTION / 解像度: 1.05 Å PDB-6q4k: CDK2 in complex with FragLite38 手法: X-RAY DIFFRACTION / 解像度: 1.06 Å |
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化合物 | ChemComp-HHT: 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid
ChemComp-HJK: 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid
ChemComp-HGH: 2-[3-[(2-azanyl-9~{H}-purin-6-yl)oxy]phenyl]ethanoic acid
ChemComp-HGK: 2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid
ChemComp-HHB: 2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid
ChemComp-HHW: (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid
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由来 | homo sapiens (ヒト)
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キーワード | CELL CYCLE / Fragment / FragLite / CDK2 / inhibitor |
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